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MassBank Record: CE000470

Aspartate; LC-ESI-ITFT; MS2; CE 10.0 eV; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: CE000470
RECORD_TITLE: Aspartate; LC-ESI-ITFT; MS2; CE 10.0 eV; [M-H]-
DATE: 2016.01.19 (Created 2012.04.12)
AUTHORS: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
PUBLICATION: F. Rasche, K. Scheubert, F. Hufsky, T. Zichner, M. Kai, A. Svatos and S. Boecker. Identifying the unknowns by aligning fragmentation trees. Anal. Chem., 2012, 84, 3417-3426 doi:10.1021/ac300304u
COMMENT: Acquisition and generation of the data is financially supported by the Max-Planck-Society

CH$NAME: Aspartate
CH$COMPOUND_CLASS: Natural Product; Amino acid
CH$FORMULA: C4H7NO4
CH$EXACT_MASS: 133.03751
CH$SMILES: C(C(C(=O)O)N)C(=O)O
CH$IUPAC: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)
CH$LINK: PUBCHEM CID:424
CH$LINK: INCHIKEY CKLJMWTZIZZHCS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30859003

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 7500
AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE 4.5 kV
AC$MASS_SPECTROMETRY: TUBE_LENS_VOLTAGE 140 V
AC$MASS_SPECTROMETRY: AUTOMATIC_GAIN_CONTROL 3.0E5
AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 275 C
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 39 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0eV
AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 22.6701 s

MS$FOCUSED_ION: PRECURSOR_M/Z 132.03023
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0900000000-42a7361c9127b0142183
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  88.041 30022.126953 25
  114.020279 6700.333984 6
  115.00425 22761.757812 19
  132.018829 6097.578125 5
  132.021103 8003.050781 7
  132.022369 5232.546387 4
  132.023499 6713.894531 6
  132.024719 11196.541016 9
  132.026657 17203.675781 14
  132.030807 1199163.375 999
  132.034607 8997.538086 7
  132.035919 19151.369141 16
  132.037094 7942.193359 7
  132.041748 7023.133301 6
  299.167053 8930.493164 7
//

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